Iodide complexes of Cd(II) with 2-halogen-substituted pyridines: structures and features of halogen bond in solid

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Reactions of CdI2 with 2-chloro (2-ClPy), 2-bromo (2-BrPy), 2-iodo (2-IPy) and 2-bromo-5-methylpyridine (2-Br-5-MePy) led to heteroleptic neutral complexes {[LCdI2]}n (L = 2-ClPy (1), 2-BrPy (2)) and [L2CdI2] (2-IPy (3), 2-Br-5-MePy (4)); their structures were determined by single crystal X-ray diffractometry. In the structures of 3 and 4, there were found halogen bonds which were examined by DFT calculations.

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作者简介

S. Adonin

Nikolaev Institute of Inorganic Chemistry SB RAS; Favorsky Irkutsk Institute of Chemistry SB RAS

编辑信件的主要联系方式.
Email: adonin@niic.nsc.ru
俄罗斯联邦, Novosibirsk, 630090; Irkutsk, 664033

A. Novikov

St. Petersburg State University

Email: adonin@niic.nsc.ru
俄罗斯联邦, St. Petersburg, 199034

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2. Fig. 1. Fragment of the polymer chain {[(2-ClPy)CdI2]}n in structure 1. Here and in Figs. 2, 3, Cd is shown in black, C and H in gray, I in violet, N in blue, and Cl in light green.

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3. Fig. 2. Structure of compound 3.

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4. Fig. 3. Halogen bonds in structure 3.

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5. Fig. 4. Contour line diagram of the Laplacean electron density ∇2ρ(r) distribution, bond paths and zero flux surfaces (a), electron localization function (ELF, b) and reduced electron density gradient (RDG, c) distribution images corresponding to noncovalent I---I interactions in compound 3. Critical bonding points (3, -1) are shown in blue, critical points of nuclei (3, -3) in light brown, and critical cycle points (3, +1) in orange. Length units are Å, the ELF and RDG value scale is presented in atomic units.

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6. Fig. 5. Contour line diagram of the ∇2ρ(r) Laplacian electron density distribution, bond paths and zero flux surfaces (a), electron localization function (ELF, b) and reduced electron density gradient (RDG, c) distribution images corresponding to noncovalent I---I interactions in compound 4. Critical bonding points (3, -1) are shown in blue, critical points of nuclei (3, -3) in light brown, and critical cycle points (3, +1) in orange. Length units are Å, the ELF and RDG value scale is presented in atomic units.

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7. Fig. 6. Visualization of halogen bonds I---I and Br---I in crystals 3 (a) and 4 (b) within the framework of the formalism of analysis of noncovalent interactions in model supramolecular associations (NCI analysis).

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